methyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate

C20H21N3O5 — CID 71193436

IUPACmethyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate
SMILESCOC(=O)C1CC2(CCN(c3cc([N+](=O)[O-])ccn3)CC2)c2ccccc2O1
InChIInChI=1S/C20H21N3O5/c1-27-19(24)17-13-20(15-4-2-3-5-16(15)28-17)7-10-22(11-8-20)18-12-14(23(25)26)6-9-21-18/h2-6,9,12,17H,7-8,10-11,13H2,1H3
InChIKeyFVHWEQJTTXBWIX-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.85
Rot. Bonds3

About methyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate

methyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate (PubChem CID 71193436) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate.

Molecular Properties

Compound Namemethyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate
PubChem CID71193436
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Namemethyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate
SMILESCOC(=O)C1CC2(CCN(c3cc([N+](=O)[O-])ccn3)CC2)c2ccccc2O1
InChIInChI=1S/C20H21N3O5/c1-27-19(24)17-13-20(15-4-2-3-5-16(15)28-17)7-10-22(11-8-20)18-12-14(23(25)26)6-9-21-18/h2-6,9,12,17H,7-8,10-11,13H2,1H3
InChIKeyFVHWEQJTTXBWIX-UHFFFAOYSA-N
XLogP2.85
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-1'-(4-nitro-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile
CID 71193691
1-O'-tert-butyl 2-O-methyl spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
CID 131638046
1-O'-tert-butyl 2-O-methyl (2S)-spiro[2,3-dihydrochromene-4,4'-piperidine]-1',2-dicarboxylate
CID 125247753
(2R)-N-propan-2-yl-1'-pyrimidin-2-ylspiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxamide
CID 97401341
methyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate
CID 135042959
5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 71193686
methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14468425
methyl 4-(3-nitrophenyl)morpholine-2-carboxylate
CID 78926285
1'-(4-amino-2-pyridinyl)-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
CID 16730658
N-(2-methoxyethyl)-1'-[2-(methylamino)-2-oxoethyl]spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxamide
CID 134075858
ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 62006232
2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 82120293

Frequently Asked Questions

What is the IUPAC name of methyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate?
The IUPAC name of methyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate (CID 71193436) is methyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate.
What is the SMILES notation for methyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate?
The canonical SMILES for methyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate is COC(=O)C1CC2(CCN(c3cc([N+](=O)[O-])ccn3)CC2)c2ccccc2O1.
What is the InChIKey of methyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate?
The InChIKey is FVHWEQJTTXBWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-27-19(24)17-13-20(15-4-2-3-5-16(15)28-17)7-10-22(11-8-20)18-12-14(23(25)26)6-9-21-18/h2-6,9,12,17H,7-8,10-11,13H2,1H3.
What are the key properties of methyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate?
methyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate is sourced from PubChem (CID 71193436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).